N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine

• ChemBase编号: 514067
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(ncc1)C)C(NC1CCC2(CC1)CCNCC2)COC
• Canonical SMILES: COCC(c1ccnn1C)NC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H30N4O/c1-21-16(5-10-19-21)15(13-22-2)20-14-3-6-17(7-4-14)8-11-18-12-9-17/h5,10,14-15,18,20H,3-4,6-9,11-13H2,1-2H3
• InChIKey: WBIVZXAQUYFTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.948829
• LogD (pH = 7.4): -2.829008
• Log P: 1.1386399
• 摩尔折射率: 100.0687 cm^3
• 极化性: 35.12197 Å^3
• 极化表面积: 51.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.58
• 极化表面积: 51.11 Å^2
• 可自由旋转的化学键: 5